(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate

C4H8O11P2 — CID 175171022

IUPAC(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate
SMILESO=C(O)/C=C\C(=O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C4H4O4.H4O7P2/c5-3(6)1-2-4(7)8;1-8(2,3)7-9(4,5)6/h1-2H,(H,5,6)(H,7,8);(H2,1,2,3)(H2,4,5,6)/b2-1-;
InChIKeyAZGLQACAXHUAOK-ODZAUARKSA-N
MW294.05 g/mol
LogP-1.10
Rot. Bonds4

About (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate

(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate (PubChem CID 175171022) has the molecular formula C4H8O11P2 and a molecular weight of 294.05 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate
PubChem CID175171022
Molecular FormulaC4H8O11P2
Molecular Weight294.05 g/mol
Exact Mass293.95
IUPAC Name(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate
SMILESO=C(O)/C=C\C(=O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C4H4O4.H4O7P2/c5-3(6)1-2-4(7)8;1-8(2,3)7-9(4,5)6/h1-2H,(H,5,6)(H,7,8);(H2,1,2,3)(H2,4,5,6)/b2-1-;
InChIKeyAZGLQACAXHUAOK-ODZAUARKSA-N
XLogP-1.10
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.05
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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phosphono dihydrogen phosphate;silver
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dialuminum;phosphono dihydrogen phosphate
CID 175801807
tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid
CID 173191619
magnesium pyrophosphate hydrate
CID 176515646
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084
copper;phosphono dihydrogen phosphate;phosphoric acid
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CID 174967015

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate?
The IUPAC name of (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate (CID 175171022) is (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate.
What is the SMILES notation for (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate?
The canonical SMILES for (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate is O=C(O)/C=C\C(=O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate?
The InChIKey is AZGLQACAXHUAOK-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.H4O7P2/c5-3(6)1-2-4(7)8;1-8(2,3)7-9(4,5)6/h1-2H,(H,5,6)(H,7,8);(H2,1,2,3)(H2,4,5,6)/b2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate?
(Z)-but-2-enedioic acid;phosphono dihydrogen phosphate has a molecular weight of 294.05 g/mol, XLogP of -1.10, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;phosphono dihydrogen phosphate is sourced from PubChem (CID 175171022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).